Ligand profile

CHEMBL741

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_32254 — glycerol uptake facilitator protein

Via homolog UniProt P55088 Formula C₉H₇Cl₂N₅
Mol. weight 256.10 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL741
UniProt (similar protein)
P55088
Target protein
KP13_32254

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 256.10 Da
LogP (Crippen) 2.01
H-bond donors 2
H-bond acceptors 5
TPSA 90.71 Ų
Rotatable bonds 1
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.00
Formula C₉H₇Cl₂N₅

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 90.7
  • −1 ≤ LogP ≤ 5 2.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 256.1
  • LogP ≤ 5 2.01
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 90.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChI 
InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
InChIKey 
PYZRQGJRPPTADH-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Activity
Active
Binding sites
PF00230

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_32254.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 10

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)